(3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate

C23H30FN5O3 — CID 166804221

IUPAC(3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate
SMILESCN(N)/C(CNC(=O)OCc1cccc(F)c1)=C(\N)c1ccc(OC2CCCCC2)cn1
InChIInChI=1S/C23H30FN5O3/c1-29(26)21(14-28-23(30)31-15-16-6-5-7-17(24)12-16)22(25)20-11-10-19(13-27-20)32-18-8-3-2-4-9-18/h5-7,10-13,18H,2-4,8-9,14-15,25-26H2,1H3,(H,28,30)/b22-21-
InChIKeyHTMWJDFLHMNBPJ-DQRAZIAOSA-N
MW443.52 g/mol
LogP3.29
Rot. Bonds8

About (3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate

(3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate (PubChem CID 166804221) has the molecular formula C23H30FN5O3 and a molecular weight of 443.52 g/mol. Its IUPAC name is (3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate
PubChem CID166804221
Molecular FormulaC23H30FN5O3
Molecular Weight443.52 g/mol
Exact Mass443.23
IUPAC Name(3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate
SMILESCN(N)/C(CNC(=O)OCc1cccc(F)c1)=C(\N)c1ccc(OC2CCCCC2)cn1
InChIInChI=1S/C23H30FN5O3/c1-29(26)21(14-28-23(30)31-15-16-6-5-7-17(24)12-16)22(25)20-11-10-19(13-27-20)32-18-8-3-2-4-9-18/h5-7,10-13,18H,2-4,8-9,14-15,25-26H2,1H3,(H,28,30)/b22-21-
InChIKeyHTMWJDFLHMNBPJ-DQRAZIAOSA-N
XLogP3.29
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1-propylcyclopropyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate
CID 166804302
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate
CID 145423885
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-(cyclopropylmethyl)-N-methylcarbamate;ethane
CID 145423871
(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enal
CID 167298749
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate
CID 154935949
N,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide
CID 167298903
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-(1-propylcyclopropyl)carbamate
CID 145423829
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea
CID 155007802
(3S)-3-[[6-[4-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155153675
N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]cyclopentanecarboxamide
CID 155007816
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea
CID 166804141
3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804132

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate?
The IUPAC name of (3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate (CID 166804221) is (3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate.
What is the SMILES notation for (3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate?
The canonical SMILES for (3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate is CN(N)/C(CNC(=O)OCc1cccc(F)c1)=C(\N)c1ccc(OC2CCCCC2)cn1.
What is the InChIKey of (3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate?
The InChIKey is HTMWJDFLHMNBPJ-DQRAZIAOSA-N. The full InChI is InChI=1S/C23H30FN5O3/c1-29(26)21(14-28-23(30)31-15-16-6-5-7-17(24)12-16)22(25)20-11-10-19(13-27-20)32-18-8-3-2-4-9-18/h5-7,10-13,18H,2-4,8-9,14-15,25-26H2,1H3,(H,28,30)/b22-21-.
What are the key properties of (3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate?
(3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate has a molecular weight of 443.52 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate is sourced from PubChem (CID 166804221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).