N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide

C20H24N4O3 — CID 111598174

IUPACN-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCC/N=C(\N)NC2CCOc3ccccc32)c1
InChIInChI=1S/C20H24N4O3/c1-26-15-6-4-5-14(13-15)19(25)22-10-11-23-20(21)24-17-9-12-27-18-8-3-2-7-16(17)18/h2-8,13,17H,9-12H2,1H3,(H,22,25)(H3,21,23,24)
InChIKeyKCUJRJYOQUNHFF-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.85
Rot. Bonds6

About N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide

N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide (PubChem CID 111598174) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide
PubChem CID111598174
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCC/N=C(\N)NC2CCOc3ccccc32)c1
InChIInChI=1S/C20H24N4O3/c1-26-15-6-4-5-14(13-15)19(25)22-10-11-23-20(21)24-17-9-12-27-18-8-3-2-7-16(17)18/h2-8,13,17H,9-12H2,1H3,(H,22,25)(H3,21,23,24)
InChIKeyKCUJRJYOQUNHFF-UHFFFAOYSA-N
XLogP1.85
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111597543
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 119140657
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111599164
3-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819539
N-[3-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethoxy]phenyl]acetamide
CID 111600290
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111597665
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine
CID 119140682
N-(3,4-dihydro-2H-chromen-4-yl)-3-methoxy-4-methylbenzamide
CID 18115323
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine
CID 111820684
N-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxyphenyl)propanamide
CID 110750844

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide (CID 111598174) is N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCC/N=C(\N)NC2CCOc3ccccc32)c1.
What is the InChIKey of N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide?
The InChIKey is KCUJRJYOQUNHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-26-15-6-4-5-14(13-15)19(25)22-10-11-23-20(21)24-17-9-12-27-18-8-3-2-7-16(17)18/h2-8,13,17H,9-12H2,1H3,(H,22,25)(H3,21,23,24).
What are the key properties of N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide?
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide has a molecular weight of 368.44 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 111598174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).