N-[4-(3-chloro-2-methoxyphenoxy)phenyl]-N-[4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]nitrous amide

C23H24ClN5O3 — CID 145296039

IUPACN-[4-(3-chloro-2-methoxyphenoxy)phenyl]-N-[4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]nitrous amide
SMILESCOc1c(Cl)cccc1Oc1ccc(N(N=O)c2cnccc2NC2CCN(C)C2)cc1
InChIInChI=1S/C23H24ClN5O3/c1-28-13-11-16(15-28)26-20-10-12-25-14-21(20)29(27-30)17-6-8-18(9-7-17)32-22-5-3-4-19(24)23(22)31-2/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,25,26)
InChIKeyCFKRIIPNQQAQDU-UHFFFAOYSA-N
MW453.93 g/mol
LogP5.47
Rot. Bonds8

About N-[4-(3-chloro-2-methoxyphenoxy)phenyl]-N-[4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]nitrous amide

N-[4-(3-chloro-2-methoxyphenoxy)phenyl]-N-[4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]nitrous amide (PubChem CID 145296039) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is N-[4-(3-chloro-2-methoxyphenoxy)phenyl]-N-[4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]nitrous amide.

Molecular Properties

Compound NameN-[4-(3-chloro-2-methoxyphenoxy)phenyl]-N-[4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]nitrous amide
PubChem CID145296039
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC NameN-[4-(3-chloro-2-methoxyphenoxy)phenyl]-N-[4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]nitrous amide
SMILESCOc1c(Cl)cccc1Oc1ccc(N(N=O)c2cnccc2NC2CCN(C)C2)cc1
InChIInChI=1S/C23H24ClN5O3/c1-28-13-11-16(15-28)26-20-10-12-25-14-21(20)29(27-30)17-6-8-18(9-7-17)32-22-5-3-4-19(24)23(22)31-2/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,25,26)
InChIKeyCFKRIIPNQQAQDU-UHFFFAOYSA-N
XLogP5.47
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-chloro-2-methoxyphenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
CID 167131442
4-chloro-N-(1-methylpiperidin-4-yl)pyridin-3-amine
CID 83166896
4-[(1-methylpyrrolidin-3-yl)amino]pyridine-3-carboxylic acid
CID 81232405
N-(2-chlorophenyl)-1-methylpyrrolidin-3-amine
CID 62975578
N-(3-chloro-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 113458877
N-(1-methylpiperidin-4-yl)isoquinolin-5-amine
CID 43681291
2-methoxy-4-N,4-N-dimethyl-3-N-(1-methylpyrrolidin-3-yl)pyridine-3,4-diamine
CID 62977636
N-(1-methylpyrrolidin-3-yl)quinolin-5-amine
CID 62975948
7-chloro-N-[(3R)-1-methylpyrrolidin-3-yl]quinolin-4-amine
CID 57199203
4-N-(1-methylpyrrolidin-3-yl)quinoline-4,8-diamine
CID 83061261
3-chloro-N-cyclopentyl-2-methoxyaniline
CID 115884195
3-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]pyridin-4-amine
CID 79841586

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-2-methoxyphenoxy)phenyl]-N-[4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]nitrous amide?
The IUPAC name of N-[4-(3-chloro-2-methoxyphenoxy)phenyl]-N-[4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]nitrous amide (CID 145296039) is N-[4-(3-chloro-2-methoxyphenoxy)phenyl]-N-[4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]nitrous amide.
What is the SMILES notation for N-[4-(3-chloro-2-methoxyphenoxy)phenyl]-N-[4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]nitrous amide?
The canonical SMILES for N-[4-(3-chloro-2-methoxyphenoxy)phenyl]-N-[4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]nitrous amide is COc1c(Cl)cccc1Oc1ccc(N(N=O)c2cnccc2NC2CCN(C)C2)cc1.
What is the InChIKey of N-[4-(3-chloro-2-methoxyphenoxy)phenyl]-N-[4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]nitrous amide?
The InChIKey is CFKRIIPNQQAQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-28-13-11-16(15-28)26-20-10-12-25-14-21(20)29(27-30)17-6-8-18(9-7-17)32-22-5-3-4-19(24)23(22)31-2/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,25,26).
What are the key properties of N-[4-(3-chloro-2-methoxyphenoxy)phenyl]-N-[4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]nitrous amide?
N-[4-(3-chloro-2-methoxyphenoxy)phenyl]-N-[4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]nitrous amide has a molecular weight of 453.93 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-2-methoxyphenoxy)phenyl]-N-[4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]nitrous amide is sourced from PubChem (CID 145296039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).