N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide

C27H35N5O3 — CID 162526797

IUPACN-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide
SMILES[H]/N=C(\C(=O)NC1CCC(N(C)CCOC)CC1)c1cc(-c2cccc(NC(=O)C=C)c2)ccc1N
InChIInChI=1S/C27H35N5O3/c1-4-25(33)30-21-7-5-6-18(16-21)19-8-13-24(28)23(17-19)26(29)27(34)31-20-9-11-22(12-10-20)32(2)14-15-35-3/h4-8,13,16-17,20,22,29H,1,9-12,14-15,28H2,2-3H3,(H,30,33)(H,31,34)/b29-26-
InChIKeyZALRTYCNUGYIAI-WCTVFOPTSA-N
MW477.61 g/mol
LogP3.43
Rot. Bonds10

About N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide

N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide (PubChem CID 162526797) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide
PubChem CID162526797
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC NameN-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide
SMILES[H]/N=C(\C(=O)NC1CCC(N(C)CCOC)CC1)c1cc(-c2cccc(NC(=O)C=C)c2)ccc1N
InChIInChI=1S/C27H35N5O3/c1-4-25(33)30-21-7-5-6-18(16-21)19-8-13-24(28)23(17-19)26(29)27(34)31-20-9-11-22(12-10-20)32(2)14-15-35-3/h4-8,13,16-17,20,22,29H,1,9-12,14-15,28H2,2-3H3,(H,30,33)(H,31,34)/b29-26-
InChIKeyZALRTYCNUGYIAI-WCTVFOPTSA-N
XLogP3.43
TPSA120.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide
CID 162526973
3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide
CID 162526724
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632
N-[3-[[2-[2-amino-5-[5-(dimethylcarbamoylamino)-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-4-pyridinyl]cyclopropanecarboxamide
CID 123229665
N-(3-aminophenyl)-2-[cyclopropyl(2-methoxyethyl)amino]acetamide
CID 61450066
methyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate
CID 162528224
N-(4-amino-3-methylphenyl)prop-2-enamide
CID 90104581
N-[3-(3-methoxy-1H-indazol-5-yl)phenyl]prop-2-enamide
CID 162527290
4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline
CID 144697590
N-[3-[6-(methylamino)naphthalen-2-yl]phenyl]prop-2-enamide
CID 162526691
N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
CID 131876477
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide (CID 162526797) is N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide is [H]/N=C(\C(=O)NC1CCC(N(C)CCOC)CC1)c1cc(-c2cccc(NC(=O)C=C)c2)ccc1N.
What is the InChIKey of N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide?
The InChIKey is ZALRTYCNUGYIAI-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-4-25(33)30-21-7-5-6-18(16-21)19-8-13-24(28)23(17-19)26(29)27(34)31-20-9-11-22(12-10-20)32(2)14-15-35-3/h4-8,13,16-17,20,22,29H,1,9-12,14-15,28H2,2-3H3,(H,30,33)(H,31,34)/b29-26-.
What are the key properties of N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide?
N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide has a molecular weight of 477.61 g/mol, XLogP of 3.43, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-3-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-oxoethanimidoyl]phenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 162526797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).