N-[5-chloro-6-[5-[(2,2-dimethyloxan-4-yl)methylamino]-1-(methylideneamino)penta-1,3-dienyl]-2-methylcyclohepta-1,4,6-trien-1-yl]morpholine-2-carboxamide

C27H39ClN4O3 — CID 123945610

IUPACN-[5-chloro-6-[5-[(2,2-dimethyloxan-4-yl)methylamino]-1-(methylideneamino)penta-1,3-dienyl]-2-methylcyclohepta-1,4,6-trien-1-yl]morpholine-2-carboxamide
SMILESC=NC(=CC=CCNCC1CCOC(C)(C)C1)C1=CC(NC(=O)C2CNCCO2)=C(C)CC=C1Cl
InChIInChI=1S/C27H39ClN4O3/c1-19-8-9-22(28)21(15-24(19)32-26(33)25-18-31-12-14-34-25)23(29-4)7-5-6-11-30-17-20-10-13-35-27(2,3)16-20/h5-7,9,15,20,25,30-31H,4,8,10-14,16-18H2,1-3H3,(H,32,33)
InChIKeyGOXLOEJIVTXQRO-UHFFFAOYSA-N
MW503.09 g/mol
LogP3.75
Rot. Bonds9

About N-[5-chloro-6-[5-[(2,2-dimethyloxan-4-yl)methylamino]-1-(methylideneamino)penta-1,3-dienyl]-2-methylcyclohepta-1,4,6-trien-1-yl]morpholine-2-carboxamide

N-[5-chloro-6-[5-[(2,2-dimethyloxan-4-yl)methylamino]-1-(methylideneamino)penta-1,3-dienyl]-2-methylcyclohepta-1,4,6-trien-1-yl]morpholine-2-carboxamide (PubChem CID 123945610) has the molecular formula C27H39ClN4O3 and a molecular weight of 503.09 g/mol. Its IUPAC name is N-[5-chloro-6-[5-[(2,2-dimethyloxan-4-yl)methylamino]-1-(methylideneamino)penta-1,3-dienyl]-2-methylcyclohepta-1,4,6-trien-1-yl]morpholine-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-[5-[(2,2-dimethyloxan-4-yl)methylamino]-1-(methylideneamino)penta-1,3-dienyl]-2-methylcyclohepta-1,4,6-trien-1-yl]morpholine-2-carboxamide
PubChem CID123945610
Molecular FormulaC27H39ClN4O3
Molecular Weight503.09 g/mol
Exact Mass502.27
IUPAC NameN-[5-chloro-6-[5-[(2,2-dimethyloxan-4-yl)methylamino]-1-(methylideneamino)penta-1,3-dienyl]-2-methylcyclohepta-1,4,6-trien-1-yl]morpholine-2-carboxamide
SMILESC=NC(=CC=CCNCC1CCOC(C)(C)C1)C1=CC(NC(=O)C2CNCCO2)=C(C)CC=C1Cl
InChIInChI=1S/C27H39ClN4O3/c1-19-8-9-22(28)21(15-24(19)32-26(33)25-18-31-12-14-34-25)23(29-4)7-5-6-11-30-17-20-10-13-35-27(2,3)16-20/h5-7,9,15,20,25,30-31H,4,8,10-14,16-18H2,1-3H3,(H,32,33)
InChIKeyGOXLOEJIVTXQRO-UHFFFAOYSA-N
XLogP3.75
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.09
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-4-[2-chloro-5-[(2,2-dimethyloxan-4-yl)methylamino]phenyl]-2-pyridinyl]morpholine-2-carboxamide
CID 77401597
(2R)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]morpholine-2-carboxamide
CID 67221737
N-(4-chloro-2-methylphenyl)morpholine-2-carboxamide;hydrochloride
CID 119671690
N-(4-methylphenyl)morpholine-2-carboxamide;hydrochloride
CID 119670966
N-[4-(cyclopropanecarbonylamino)phenyl]morpholine-2-carboxamide;hydrochloride
CID 119700164
N-(2-fluoro-4-methylphenyl)morpholine-2-carboxamide;hydrochloride
CID 119675290
N-(4-chloro-6-methylpyrimidin-2-yl)morpholine-2-carboxamide
CID 114052865
N-(3-chloro-2-methylphenyl)morpholine-2-carboxamide;hydrochloride
CID 119671790
N-(1,2-oxazol-3-yl)morpholine-2-carboxamide
CID 62903772
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]morpholine-2-carboxamide
CID 119700062
N-(2,4,5-trifluorophenyl)morpholine-2-carboxamide
CID 62816271
N-(2,4,5-trimethoxyphenyl)morpholine-2-carboxamide
CID 119808138

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[5-[(2,2-dimethyloxan-4-yl)methylamino]-1-(methylideneamino)penta-1,3-dienyl]-2-methylcyclohepta-1,4,6-trien-1-yl]morpholine-2-carboxamide?
The IUPAC name of N-[5-chloro-6-[5-[(2,2-dimethyloxan-4-yl)methylamino]-1-(methylideneamino)penta-1,3-dienyl]-2-methylcyclohepta-1,4,6-trien-1-yl]morpholine-2-carboxamide (CID 123945610) is N-[5-chloro-6-[5-[(2,2-dimethyloxan-4-yl)methylamino]-1-(methylideneamino)penta-1,3-dienyl]-2-methylcyclohepta-1,4,6-trien-1-yl]morpholine-2-carboxamide.
What is the SMILES notation for N-[5-chloro-6-[5-[(2,2-dimethyloxan-4-yl)methylamino]-1-(methylideneamino)penta-1,3-dienyl]-2-methylcyclohepta-1,4,6-trien-1-yl]morpholine-2-carboxamide?
The canonical SMILES for N-[5-chloro-6-[5-[(2,2-dimethyloxan-4-yl)methylamino]-1-(methylideneamino)penta-1,3-dienyl]-2-methylcyclohepta-1,4,6-trien-1-yl]morpholine-2-carboxamide is C=NC(=CC=CCNCC1CCOC(C)(C)C1)C1=CC(NC(=O)C2CNCCO2)=C(C)CC=C1Cl.
What is the InChIKey of N-[5-chloro-6-[5-[(2,2-dimethyloxan-4-yl)methylamino]-1-(methylideneamino)penta-1,3-dienyl]-2-methylcyclohepta-1,4,6-trien-1-yl]morpholine-2-carboxamide?
The InChIKey is GOXLOEJIVTXQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClN4O3/c1-19-8-9-22(28)21(15-24(19)32-26(33)25-18-31-12-14-34-25)23(29-4)7-5-6-11-30-17-20-10-13-35-27(2,3)16-20/h5-7,9,15,20,25,30-31H,4,8,10-14,16-18H2,1-3H3,(H,32,33).
What are the key properties of N-[5-chloro-6-[5-[(2,2-dimethyloxan-4-yl)methylamino]-1-(methylideneamino)penta-1,3-dienyl]-2-methylcyclohepta-1,4,6-trien-1-yl]morpholine-2-carboxamide?
N-[5-chloro-6-[5-[(2,2-dimethyloxan-4-yl)methylamino]-1-(methylideneamino)penta-1,3-dienyl]-2-methylcyclohepta-1,4,6-trien-1-yl]morpholine-2-carboxamide has a molecular weight of 503.09 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[5-[(2,2-dimethyloxan-4-yl)methylamino]-1-(methylideneamino)penta-1,3-dienyl]-2-methylcyclohepta-1,4,6-trien-1-yl]morpholine-2-carboxamide is sourced from PubChem (CID 123945610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).