butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate

C27H32N4O4 — CID 173277542

IUPACbutyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCCCC)c1ccc(NCC#Cc2ccc(C(=O)N3CCOCC3)c(C)c2)cc1
InChIInChI=1S/C27H32N4O4/c1-3-4-16-35-27(33)30-25(28)22-8-10-23(11-9-22)29-13-5-6-21-7-12-24(20(2)19-21)26(32)31-14-17-34-18-15-31/h7-12,19,29H,3-4,13-18H2,1-2H3,(H2,28,30,33)
InChIKeyLSYQLQDJDSNUDK-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.78
Rot. Bonds7

About butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate

butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate (PubChem CID 173277542) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
PubChem CID173277542
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Namebutyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCCCC)c1ccc(NCC#Cc2ccc(C(=O)N3CCOCC3)c(C)c2)cc1
InChIInChI=1S/C27H32N4O4/c1-3-4-16-35-27(33)30-25(28)22-8-10-23(11-9-22)29-13-5-6-21-7-12-24(20(2)19-21)26(32)31-14-17-34-18-15-31/h7-12,19,29H,3-4,13-18H2,1-2H3,(H2,28,30,33)
InChIKeyLSYQLQDJDSNUDK-UHFFFAOYSA-N
XLogP3.78
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.78
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173270595
[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 18404856
butyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 57236126
ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate
CID 18404824
ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 173277499
3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid
CID 18405071
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 65311076
N-(4-heptoxyphenyl)-2-[4-(morpholine-4-carbonyl)anilino]acetamide
CID 54832283
ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate
CID 18404964
pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate
CID 140533079
3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile
CID 22241133

Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate?
The IUPAC name of butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate (CID 173277542) is butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate.
What is the SMILES notation for butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate?
The canonical SMILES for butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCCCC)c1ccc(NCC#Cc2ccc(C(=O)N3CCOCC3)c(C)c2)cc1.
What is the InChIKey of butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate?
The InChIKey is LSYQLQDJDSNUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-3-4-16-35-27(33)30-25(28)22-8-10-23(11-9-22)29-13-5-6-21-7-12-24(20(2)19-21)26(32)31-14-17-34-18-15-31/h7-12,19,29H,3-4,13-18H2,1-2H3,(H2,28,30,33).
What are the key properties of butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate?
butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate has a molecular weight of 476.58 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 173277542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).